National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H10 (1,5-Hexadiene)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3180 98 Ag 3082  
2 A 3093 88 Ag 3005  
3 A 3075 91 Ag 2984  
4 A 3042 196 Ag 2846  
5 A 2975 1333 Ag 1642  
6 A 1645 203 Ag 1442  
7 A 1485 69 Ag 1416  
8 A 1418 84 Ag 1334  
9 A 1328 48 Ag 1280  
10 A 1269 82 Ag 1187  
11 A 1192 167 Ag 1025  
12 A 1040 116 Ag 924  
13 A 993 591 Ag 402  
14 A 966 615 Ag 351  
15 A 900 -2005 Au 2905 mode number reassigned in CCCBDB
16 A 873 -339 Au 1212 mode number reassigned in CCCBDB
17 A 752 -243 Au 995 mode number reassigned in CCCBDB
18 A 584 -328 Au 912 mode number reassigned in CCCBDB
19 A 384 -390 Au 774 mode number reassigned in CCCBDB
20 A 315 -334 Au 649 mode number reassigned in CCCBDB
21 A 80        
22 A 61        
23 B 3180 269 Bg 2911  
24 B 3083 1803 Bg 1280  
25 B 3072        
26 B 3042 2046 Bg 996 mode number reassigned in CCCBDB
27 B 2983 2070 Bg 913 mode number reassigned in CCCBDB
28 B 1647 1033 Bg 614 mode number reassigned in CCCBDB
29 B 1503 1239 Bg 264 mode number reassigned in CCCBDB
30 B 1420 -1660 Bu 3080 mode number reassigned in CCCBDB
31 B 1278 -1717 Bu 2995 mode number reassigned in CCCBDB
32 B 1267 -1708 Bu 2975 mode number reassigned in CCCBDB
33 B 1236 -1599 Bu 2835 mode number reassigned in CCCBDB
34 B 1125 -517 Bu 1642 mode number reassigned in CCCBDB
35 B 990 -455 Bu 1445 mode number reassigned in CCCBDB
36 B 924 -495 Bu 1419 mode number reassigned in CCCBDB
37 B 880        
38 B 873 -373 Bu 1246 mode number reassigned in CCCBDB
39 B 612        
40 B 397        
41 B 199 -353 Bu 552 mode number reassigned in CCCBDB
42 B 95        
The calculated vibrational frequencies were scaled by 0.9252

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.